Second-Generation Anti-Tubercular Squaramides: Molecular Structures and Bioactivity Data

Nada Mosallam published this dataset on figshare in April 2026. It contains molecular data for optimized squaramide compounds designed as anti-tuberculosis drugs targeting ATP synthase. The dataset includes information on potency, metabolic stability, and activity against drug-resistant strains.

Use Cases

• Train predictive models for drug potency based on molecular structure and in vitro activity data mentioned in the description.
• Analyze structure-activity relationships (SAR) for metabolic stability improvements described in the lead optimization efforts.
• Benchmark compound efficacy against bedaquiline-resistant Mycobacterium tuberculosis mutants as referenced in the description.

Strengths

• Includes specific potency data, such as the 51 nM value for analogue 20j mentioned in the description.
• Provides comparative data on resistance, citing a 2-fold vs. 16-fold MIC shift for a key compound.
• Contains results from an in vivo chronic tuberculosis mouse model experiment.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Nada Mosallam via figshare

Collection Method

Likely contains experimental results from medicinal chemistry synthesis and biological testing.

Time Range

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Freshness

Last updated 2026-04 23 12:05:27; freshness should be verified.

Geography

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